N,4-dimethyl-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 380169
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-6-8-16(9-7-13)24-12-15-5-4-10-22(11-15)18(23)17-14(2)21-19(20-3)25-17/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,21)
• InChIKey: DYQVANORLPUYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.018469
• LogD (pH = 7.4): 3.0186565
• Log P: 3.0186589
• Molar Refractivity: 101.9255 cm^3
• Polarizability: 38.055355 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5